N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 364514
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C27H40N4O/c1-21(2)31-20-25(18-28-31)27(32)30(26-10-6-7-11-26)19-23-12-15-29(16-13-23)17-14-24-9-5-4-8-22(24)3/h4-5,8-9,18,20-21,23,26H,6-7,10-17,19H2,1-3H3
• InChIKey: WLNIOIVOPASCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-isopropyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazole-4-carboxamide
• 别名: N-cyclopentyl-1-isopropyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5214604
• LogD (pH = 7.4): 2.9603796
• Log P: 4.8411455
• 摩尔折射率: 144.0917 cm^3
• 极化性: 50.72113 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7